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  <h1>Source code for pymatgen.io.qchem.sets</h1><div class="highlight"><pre>
<span></span><span class="c1"># coding: utf-8</span>
<span class="c1"># Copyright (c) Pymatgen Development Team.</span>
<span class="c1"># Distributed under the terms of the MIT License.</span>

<span class="sd">&quot;&quot;&quot;</span>
<span class="sd">Input sets for Qchem</span>
<span class="sd">&quot;&quot;&quot;</span>

<span class="kn">import</span> <span class="nn">logging</span>
<span class="kn">import</span> <span class="nn">os</span>
<span class="kn">from</span> <span class="nn">monty.io</span> <span class="kn">import</span> <span class="n">zopen</span>
<span class="kn">from</span> <span class="nn">pymatgen.io.qchem.inputs</span> <span class="kn">import</span> <span class="n">QCInput</span>
<span class="kn">from</span> <span class="nn">pymatgen.io.qchem.utils</span> <span class="kn">import</span> <span class="n">lower_and_check_unique</span>


<span class="n">__author__</span> <span class="o">=</span> <span class="s2">&quot;Samuel Blau, Brandon Wood, Shyam Dwaraknath&quot;</span>
<span class="n">__copyright__</span> <span class="o">=</span> <span class="s2">&quot;Copyright 2018, The Materials Project&quot;</span>
<span class="n">__version__</span> <span class="o">=</span> <span class="s2">&quot;0.1&quot;</span>

<span class="n">logger</span> <span class="o">=</span> <span class="n">logging</span><span class="o">.</span><span class="n">getLogger</span><span class="p">(</span><span class="vm">__name__</span><span class="p">)</span>


<div class="viewcode-block" id="QChemDictSet"><a class="viewcode-back" href="../../../../pymatgen.io.qchem.sets.html#pymatgen.io.qchem.sets.QChemDictSet">[docs]</a><span class="k">class</span> <span class="nc">QChemDictSet</span><span class="p">(</span><span class="n">QCInput</span><span class="p">):</span>
    <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">    Build a QCInput given all the various input parameters. Can be extended by standard implementations below.</span>
<span class="sd">    &quot;&quot;&quot;</span>

    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
                 <span class="n">molecule</span><span class="p">,</span>
                 <span class="n">job_type</span><span class="p">,</span>
                 <span class="n">basis_set</span><span class="p">,</span>
                 <span class="n">scf_algorithm</span><span class="p">,</span>
                 <span class="n">dft_rung</span><span class="o">=</span><span class="mi">4</span><span class="p">,</span>
                 <span class="n">pcm_dielectric</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">smd_solvent</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">custom_smd</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">max_scf_cycles</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span>
                 <span class="n">geom_opt_max_cycles</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span>
                 <span class="n">overwrite_inputs</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">        Args:</span>
<span class="sd">            molecule (Pymatgen molecule object)</span>
<span class="sd">            job_type (str)</span>
<span class="sd">            basis_set (str)</span>
<span class="sd">            scf_algorithm (str)</span>
<span class="sd">            dft_rung (int)</span>
<span class="sd">            pcm_dielectric (str)</span>
<span class="sd">            max_scf_cycles (int)</span>
<span class="sd">            geom_opt_max_cycles (int)</span>
<span class="sd">            overwrite_inputs (dict): This is dictionary of QChem input sections to add or overwrite variables,</span>
<span class="sd">            the available sections are currently rem, pcm, and solvent. So the accepted keys are rem, pcm, or solvent</span>
<span class="sd">            and the value is a dictionary of key value pairs relevant to the section. An example would be adding a</span>
<span class="sd">            new variable to the rem section that sets symmetry to false.</span>
<span class="sd">            ex. overwrite_inputs = {&quot;rem&quot;: {&quot;symmetry&quot;: &quot;false&quot;}}</span>
<span class="sd">            ***It should be noted that if something like basis is added to the rem dict it will overwrite</span>
<span class="sd">            the default basis.***</span>
<span class="sd">        &quot;&quot;&quot;</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span> <span class="o">=</span> <span class="n">molecule</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">job_type</span> <span class="o">=</span> <span class="n">job_type</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span> <span class="o">=</span> <span class="n">basis_set</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span> <span class="o">=</span> <span class="n">scf_algorithm</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">dft_rung</span> <span class="o">=</span> <span class="n">dft_rung</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">pcm_dielectric</span> <span class="o">=</span> <span class="n">pcm_dielectric</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="o">=</span> <span class="n">smd_solvent</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">custom_smd</span> <span class="o">=</span> <span class="n">custom_smd</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span> <span class="o">=</span> <span class="n">max_scf_cycles</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">geom_opt_max_cycles</span> <span class="o">=</span> <span class="n">geom_opt_max_cycles</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">overwrite_inputs</span> <span class="o">=</span> <span class="n">overwrite_inputs</span>

        <span class="n">pcm_defaults</span> <span class="o">=</span> <span class="p">{</span>
            <span class="s2">&quot;heavypoints&quot;</span><span class="p">:</span> <span class="s2">&quot;194&quot;</span><span class="p">,</span>
            <span class="s2">&quot;hpoints&quot;</span><span class="p">:</span> <span class="s2">&quot;194&quot;</span><span class="p">,</span>
            <span class="s2">&quot;radii&quot;</span><span class="p">:</span> <span class="s2">&quot;uff&quot;</span><span class="p">,</span>
            <span class="s2">&quot;theory&quot;</span><span class="p">:</span> <span class="s2">&quot;cpcm&quot;</span><span class="p">,</span>
            <span class="s2">&quot;vdwscale&quot;</span><span class="p">:</span> <span class="s2">&quot;1.1&quot;</span>
        <span class="p">}</span>

        <span class="n">mypcm</span> <span class="o">=</span> <span class="p">{}</span>
        <span class="n">mysolvent</span> <span class="o">=</span> <span class="p">{}</span>
        <span class="n">mysmx</span> <span class="o">=</span> <span class="p">{}</span>
        <span class="n">myrem</span> <span class="o">=</span> <span class="p">{}</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;job_type&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="n">job_type</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;basis&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;max_scf_cycles&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;gen_scfman&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;true&quot;</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;xc_grid&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;3&quot;</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;scf_algorithm&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;resp_charges&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;true&quot;</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;symmetry&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;false&quot;</span>
        <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;sym_ignore&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;true&quot;</span>

        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">dft_rung</span> <span class="o">==</span> <span class="mi">1</span><span class="p">:</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;b3lyp&quot;</span>
        <span class="k">elif</span> <span class="bp">self</span><span class="o">.</span><span class="n">dft_rung</span> <span class="o">==</span> <span class="mi">2</span><span class="p">:</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;b3lyp&quot;</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;dft_D&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;D3_BJ&quot;</span>
        <span class="k">elif</span> <span class="bp">self</span><span class="o">.</span><span class="n">dft_rung</span> <span class="o">==</span> <span class="mi">3</span><span class="p">:</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;wb97xd&quot;</span>
        <span class="k">elif</span> <span class="bp">self</span><span class="o">.</span><span class="n">dft_rung</span> <span class="o">==</span> <span class="mi">4</span><span class="p">:</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;wb97xv&quot;</span>
        <span class="k">elif</span> <span class="bp">self</span><span class="o">.</span><span class="n">dft_rung</span> <span class="o">==</span> <span class="mi">5</span><span class="p">:</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;wb97mv&quot;</span>
        <span class="k">else</span><span class="p">:</span>
            <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s2">&quot;dft_rung should be between 1 and 5!&quot;</span><span class="p">)</span>

        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">job_type</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span> <span class="o">==</span> <span class="s2">&quot;opt&quot;</span><span class="p">:</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;geom_opt_max_cycles&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">geom_opt_max_cycles</span>

        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">pcm_dielectric</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span> <span class="ow">and</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
            <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s2">&quot;Only one of pcm or smd may be used for solvation.&quot;</span><span class="p">)</span>

        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">pcm_dielectric</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
            <span class="n">mypcm</span> <span class="o">=</span> <span class="n">pcm_defaults</span>
            <span class="n">mysolvent</span><span class="p">[</span><span class="s2">&quot;dielectric&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">pcm_dielectric</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;solvent_method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s1">&#39;pcm&#39;</span>

        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
            <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="o">==</span> <span class="s2">&quot;custom&quot;</span><span class="p">:</span>
                <span class="n">mysmx</span><span class="p">[</span><span class="s2">&quot;solvent&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;other&quot;</span>
            <span class="k">else</span><span class="p">:</span>
                <span class="n">mysmx</span><span class="p">[</span><span class="s2">&quot;solvent&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;solvent_method&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;smd&quot;</span>
            <span class="n">myrem</span><span class="p">[</span><span class="s2">&quot;ideriv&quot;</span><span class="p">]</span> <span class="o">=</span> <span class="s2">&quot;1&quot;</span>
            <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="o">==</span> <span class="s2">&quot;custom&quot;</span> <span class="ow">or</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="o">==</span> <span class="s2">&quot;other&quot;</span><span class="p">:</span>
                <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">custom_smd</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
                    <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span>
                        <span class="s1">&#39;A user-defined SMD requires passing custom_smd, a string&#39;</span> <span class="o">+</span>
                        <span class="s1">&#39; of seven comma separated values in the following order:&#39;</span> <span class="o">+</span>
                        <span class="s1">&#39; dielectric, refractive index, acidity, basicity, surface&#39;</span> <span class="o">+</span>
                        <span class="s1">&#39; tension, aromaticity, electronegative halogenicity&#39;</span><span class="p">)</span>

        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">overwrite_inputs</span><span class="p">:</span>
            <span class="k">for</span> <span class="n">sec</span><span class="p">,</span> <span class="n">sec_dict</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">overwrite_inputs</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
                <span class="k">if</span> <span class="n">sec</span> <span class="o">==</span> <span class="s2">&quot;rem&quot;</span><span class="p">:</span>
                    <span class="n">temp_rem</span> <span class="o">=</span> <span class="n">lower_and_check_unique</span><span class="p">(</span><span class="n">sec_dict</span><span class="p">)</span>
                    <span class="k">for</span> <span class="n">k</span><span class="p">,</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">temp_rem</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
                        <span class="n">myrem</span><span class="p">[</span><span class="n">k</span><span class="p">]</span> <span class="o">=</span> <span class="n">v</span>
                <span class="k">if</span> <span class="n">sec</span> <span class="o">==</span> <span class="s2">&quot;pcm&quot;</span><span class="p">:</span>
                    <span class="n">temp_pcm</span> <span class="o">=</span> <span class="n">lower_and_check_unique</span><span class="p">(</span><span class="n">sec_dict</span><span class="p">)</span>
                    <span class="k">for</span> <span class="n">k</span><span class="p">,</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">temp_pcm</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
                        <span class="n">mypcm</span><span class="p">[</span><span class="n">k</span><span class="p">]</span> <span class="o">=</span> <span class="n">v</span>
                <span class="k">if</span> <span class="n">sec</span> <span class="o">==</span> <span class="s2">&quot;solvent&quot;</span><span class="p">:</span>
                    <span class="n">temp_solvent</span> <span class="o">=</span> <span class="n">lower_and_check_unique</span><span class="p">(</span><span class="n">sec_dict</span><span class="p">)</span>
                    <span class="k">for</span> <span class="n">k</span><span class="p">,</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">temp_solvent</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
                        <span class="n">mysolvent</span><span class="p">[</span><span class="n">k</span><span class="p">]</span> <span class="o">=</span> <span class="n">v</span>
                <span class="k">if</span> <span class="n">sec</span> <span class="o">==</span> <span class="s2">&quot;smx&quot;</span><span class="p">:</span>
                    <span class="n">temp_smx</span> <span class="o">=</span> <span class="n">lower_and_check_unique</span><span class="p">(</span><span class="n">sec_dict</span><span class="p">)</span>
                    <span class="k">for</span> <span class="n">k</span><span class="p">,</span> <span class="n">v</span> <span class="ow">in</span> <span class="n">temp_smx</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
                        <span class="n">mysmx</span><span class="p">[</span><span class="n">k</span><span class="p">]</span> <span class="o">=</span> <span class="n">v</span>

        <span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span>
            <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="p">,</span> <span class="n">rem</span><span class="o">=</span><span class="n">myrem</span><span class="p">,</span> <span class="n">pcm</span><span class="o">=</span><span class="n">mypcm</span><span class="p">,</span> <span class="n">solvent</span><span class="o">=</span><span class="n">mysolvent</span><span class="p">,</span> <span class="n">smx</span><span class="o">=</span><span class="n">mysmx</span><span class="p">)</span>

<div class="viewcode-block" id="QChemDictSet.write"><a class="viewcode-back" href="../../../../pymatgen.io.qchem.sets.html#pymatgen.io.qchem.sets.QChemDictSet.write">[docs]</a>    <span class="k">def</span> <span class="nf">write</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">input_file</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">        Args:</span>
<span class="sd">            input_file (str): Filename</span>
<span class="sd">        &quot;&quot;&quot;</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">write_file</span><span class="p">(</span><span class="n">input_file</span><span class="p">)</span>
        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="o">==</span> <span class="s2">&quot;custom&quot;</span> <span class="ow">or</span> <span class="bp">self</span><span class="o">.</span><span class="n">smd_solvent</span> <span class="o">==</span> <span class="s2">&quot;other&quot;</span><span class="p">:</span>
            <span class="k">with</span> <span class="n">zopen</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">join</span><span class="p">(</span><span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">input_file</span><span class="p">),</span> <span class="s2">&quot;solvent_data&quot;</span><span class="p">),</span> <span class="s1">&#39;wt&#39;</span><span class="p">)</span> <span class="k">as</span> <span class="n">f</span><span class="p">:</span>
                <span class="n">f</span><span class="o">.</span><span class="n">write</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">custom_smd</span><span class="p">)</span></div></div>


<div class="viewcode-block" id="OptSet"><a class="viewcode-back" href="../../../../pymatgen.io.qchem.sets.html#pymatgen.io.qchem.sets.OptSet">[docs]</a><span class="k">class</span> <span class="nc">OptSet</span><span class="p">(</span><span class="n">QChemDictSet</span><span class="p">):</span>
    <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">    QChemDictSet for a geometry optimization</span>
<span class="sd">    &quot;&quot;&quot;</span>

    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
                 <span class="n">molecule</span><span class="p">,</span>
                 <span class="n">dft_rung</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span>
                 <span class="n">basis_set</span><span class="o">=</span><span class="s2">&quot;def2-tzvppd&quot;</span><span class="p">,</span>
                 <span class="n">pcm_dielectric</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">smd_solvent</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">custom_smd</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">scf_algorithm</span><span class="o">=</span><span class="s2">&quot;diis&quot;</span><span class="p">,</span>
                 <span class="n">max_scf_cycles</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span>
                 <span class="n">geom_opt_max_cycles</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span>
                 <span class="n">overwrite_inputs</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">        Args:</span>
<span class="sd">            molecule ():</span>
<span class="sd">            dft_rung ():</span>
<span class="sd">            basis_set ():</span>
<span class="sd">            pcm_dielectric ():</span>
<span class="sd">            smd_solvent ():</span>
<span class="sd">            custom_smd ():</span>
<span class="sd">            scf_algorithm ():</span>
<span class="sd">            max_scf_cycles ():</span>
<span class="sd">            geom_opt_max_cycles ():</span>
<span class="sd">            overwrite_inputs ():</span>
<span class="sd">        &quot;&quot;&quot;</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span> <span class="o">=</span> <span class="n">basis_set</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span> <span class="o">=</span> <span class="n">scf_algorithm</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span> <span class="o">=</span> <span class="n">max_scf_cycles</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">geom_opt_max_cycles</span> <span class="o">=</span> <span class="n">geom_opt_max_cycles</span>
        <span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span>
            <span class="n">molecule</span><span class="o">=</span><span class="n">molecule</span><span class="p">,</span>
            <span class="n">job_type</span><span class="o">=</span><span class="s2">&quot;opt&quot;</span><span class="p">,</span>
            <span class="n">dft_rung</span><span class="o">=</span><span class="n">dft_rung</span><span class="p">,</span>
            <span class="n">pcm_dielectric</span><span class="o">=</span><span class="n">pcm_dielectric</span><span class="p">,</span>
            <span class="n">smd_solvent</span><span class="o">=</span><span class="n">smd_solvent</span><span class="p">,</span>
            <span class="n">custom_smd</span><span class="o">=</span><span class="n">custom_smd</span><span class="p">,</span>
            <span class="n">basis_set</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span><span class="p">,</span>
            <span class="n">scf_algorithm</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span><span class="p">,</span>
            <span class="n">max_scf_cycles</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span><span class="p">,</span>
            <span class="n">geom_opt_max_cycles</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">geom_opt_max_cycles</span><span class="p">,</span>
            <span class="n">overwrite_inputs</span><span class="o">=</span><span class="n">overwrite_inputs</span><span class="p">)</span></div>


<div class="viewcode-block" id="SinglePointSet"><a class="viewcode-back" href="../../../../pymatgen.io.qchem.sets.html#pymatgen.io.qchem.sets.SinglePointSet">[docs]</a><span class="k">class</span> <span class="nc">SinglePointSet</span><span class="p">(</span><span class="n">QChemDictSet</span><span class="p">):</span>
    <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">    QChemDictSet for a single point calculation</span>
<span class="sd">    &quot;&quot;&quot;</span>

    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
                 <span class="n">molecule</span><span class="p">,</span>
                 <span class="n">dft_rung</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span>
                 <span class="n">basis_set</span><span class="o">=</span><span class="s2">&quot;def2-tzvppd&quot;</span><span class="p">,</span>
                 <span class="n">pcm_dielectric</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">smd_solvent</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">custom_smd</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">scf_algorithm</span><span class="o">=</span><span class="s2">&quot;diis&quot;</span><span class="p">,</span>
                 <span class="n">max_scf_cycles</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span>
                 <span class="n">overwrite_inputs</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>

<span class="sd">        Args:</span>
<span class="sd">            molecule ():</span>
<span class="sd">            dft_rung ():</span>
<span class="sd">            basis_set ():</span>
<span class="sd">            pcm_dielectric ():</span>
<span class="sd">            smd_solvent ():</span>
<span class="sd">            custom_smd ():</span>
<span class="sd">            scf_algorithm ():</span>
<span class="sd">            max_scf_cycles ():</span>
<span class="sd">            overwrite_inputs ():</span>
<span class="sd">        &quot;&quot;&quot;</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span> <span class="o">=</span> <span class="n">basis_set</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span> <span class="o">=</span> <span class="n">scf_algorithm</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span> <span class="o">=</span> <span class="n">max_scf_cycles</span>
        <span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span>
            <span class="n">molecule</span><span class="o">=</span><span class="n">molecule</span><span class="p">,</span>
            <span class="n">job_type</span><span class="o">=</span><span class="s2">&quot;sp&quot;</span><span class="p">,</span>
            <span class="n">dft_rung</span><span class="o">=</span><span class="n">dft_rung</span><span class="p">,</span>
            <span class="n">pcm_dielectric</span><span class="o">=</span><span class="n">pcm_dielectric</span><span class="p">,</span>
            <span class="n">smd_solvent</span><span class="o">=</span><span class="n">smd_solvent</span><span class="p">,</span>
            <span class="n">custom_smd</span><span class="o">=</span><span class="n">custom_smd</span><span class="p">,</span>
            <span class="n">basis_set</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span><span class="p">,</span>
            <span class="n">scf_algorithm</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span><span class="p">,</span>
            <span class="n">max_scf_cycles</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span><span class="p">,</span>
            <span class="n">overwrite_inputs</span><span class="o">=</span><span class="n">overwrite_inputs</span><span class="p">)</span></div>


<div class="viewcode-block" id="FreqSet"><a class="viewcode-back" href="../../../../pymatgen.io.qchem.sets.html#pymatgen.io.qchem.sets.FreqSet">[docs]</a><span class="k">class</span> <span class="nc">FreqSet</span><span class="p">(</span><span class="n">QChemDictSet</span><span class="p">):</span>
    <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">    QChemDictSet for a single point calculation</span>
<span class="sd">    &quot;&quot;&quot;</span>

    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span>
                 <span class="n">molecule</span><span class="p">,</span>
                 <span class="n">dft_rung</span><span class="o">=</span><span class="mi">3</span><span class="p">,</span>
                 <span class="n">basis_set</span><span class="o">=</span><span class="s2">&quot;def2-tzvppd&quot;</span><span class="p">,</span>
                 <span class="n">pcm_dielectric</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">smd_solvent</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">custom_smd</span><span class="o">=</span><span class="kc">None</span><span class="p">,</span>
                 <span class="n">scf_algorithm</span><span class="o">=</span><span class="s2">&quot;diis&quot;</span><span class="p">,</span>
                 <span class="n">max_scf_cycles</span><span class="o">=</span><span class="mi">200</span><span class="p">,</span>
                 <span class="n">overwrite_inputs</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">        Args:</span>
<span class="sd">            molecule ():</span>
<span class="sd">            dft_rung ():</span>
<span class="sd">            basis_set ():</span>
<span class="sd">            pcm_dielectric ():</span>
<span class="sd">            smd_solvent ():</span>
<span class="sd">            custom_smd ():</span>
<span class="sd">            scf_algorithm ():</span>
<span class="sd">            max_scf_cycles ():</span>
<span class="sd">            overwrite_inputs ():</span>
<span class="sd">        &quot;&quot;&quot;</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span> <span class="o">=</span> <span class="n">basis_set</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span> <span class="o">=</span> <span class="n">scf_algorithm</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span> <span class="o">=</span> <span class="n">max_scf_cycles</span>
        <span class="nb">super</span><span class="p">()</span><span class="o">.</span><span class="fm">__init__</span><span class="p">(</span>
            <span class="n">molecule</span><span class="o">=</span><span class="n">molecule</span><span class="p">,</span>
            <span class="n">job_type</span><span class="o">=</span><span class="s2">&quot;freq&quot;</span><span class="p">,</span>
            <span class="n">dft_rung</span><span class="o">=</span><span class="n">dft_rung</span><span class="p">,</span>
            <span class="n">pcm_dielectric</span><span class="o">=</span><span class="n">pcm_dielectric</span><span class="p">,</span>
            <span class="n">smd_solvent</span><span class="o">=</span><span class="n">smd_solvent</span><span class="p">,</span>
            <span class="n">custom_smd</span><span class="o">=</span><span class="n">custom_smd</span><span class="p">,</span>
            <span class="n">basis_set</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">basis_set</span><span class="p">,</span>
            <span class="n">scf_algorithm</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">scf_algorithm</span><span class="p">,</span>
            <span class="n">max_scf_cycles</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">max_scf_cycles</span><span class="p">,</span>
            <span class="n">overwrite_inputs</span><span class="o">=</span><span class="n">overwrite_inputs</span><span class="p">)</span></div>
</pre></div>

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